Concepedia

Bridging the complexity gap in computational heterogeneous catalysis with machine learning

Tianyou Mou, Hemanth Somarajan Pillai, Siwen Wang, Mingyu Wan, Xue Han, Neil M. Schweitzer, Fanglin Che, Hongliang Xin

Nature Catalysis · 2023 · 250 citations · 117 references

DOI

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References

117

Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces

Jörg Behler, Michele Parrinello · Physical Review Letters · 2007 · 5K citations

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Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartók, M. C. Payne, Risi Kondor et al. · Physical Review Letters · 2010 · 3.1K citations · Full text

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Density functional theory in surface chemistry and catalysis

Jens K. Nørskov, Frank Abild‐Pedersen, Felix Studt et al. · Proceedings of the National Academy of Sciences · 2011 · 2.5K citations · Full text

, , +17

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Justin S. Smith, Olexandr Isayev, Adrián E. Roitberg · Chemical Science · 2017 · 2K citations · Full text

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New tolerance factor to predict the stability of perovskite oxides and halides

Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith et al. · Science Advances · 2019 · 1.7K citations · Full text

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